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Title: Materials Data on Ta3Mn8Si by Materials Project

Abstract

Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) andmore » three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.« less

Publication Date:
Other Number(s):
mp-1218073
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta3Mn8Si; Mn-Si-Ta
OSTI Identifier:
1744880
DOI:
https://doi.org/10.17188/1744880

Citation Formats

The Materials Project. Materials Data on Ta3Mn8Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744880.
The Materials Project. Materials Data on Ta3Mn8Si by Materials Project. United States. doi:https://doi.org/10.17188/1744880
The Materials Project. 2020. "Materials Data on Ta3Mn8Si by Materials Project". United States. doi:https://doi.org/10.17188/1744880. https://www.osti.gov/servlets/purl/1744880. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744880,
title = {Materials Data on Ta3Mn8Si by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.},
doi = {10.17188/1744880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}